VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Fri May 03 2013 - 09:04:09 CDT

AC,

We should keep this discussion on the listserv.

This is a Gaussian error and not an ffTK error, so there's only so much insight I can provide.

1. Does your hessian .gau file written from the newer ffTK contain information below the header now that you're using the newest version of ffTK?
2. How long does the calculation run before the job terminates in error?

Regards,
Christopher Mayne

On May 3, 2013, at 1:27 AM, aravind chandrasekaran wrote:

Dear Christopher Mayne,
I downloaded the latest VMD version from BioCoRE and tried running Step 6. The .gau file that it generated, reported the following error in Gaussian.
Error termination in NtrErr:
 NtrErr Called from FileIO.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Google search of the error suggested that the maximum number of cycles have been reached and so the job has exited. How to fix this?
Thanks in advance,
Regs.,
AC.